(8S)-6-(butan-2-yl)-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203782
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N12[C@H](C(=O)N(CC1=O)C(CC)C)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(CC)C
• InChI: InChI=1S/C25H27N3O3/c1-4-15(2)27-14-22(29)28-21(25(27)30)13-19-18-7-5-6-8-20(18)26-23(19)24(28)16-9-11-17(31-3)12-10-16/h5-12,15,21,24,26H,4,13-14H2,1-3H3/t15?,21-,24?/m0/s1
• InChIKey: LWPCIFBETYGOOY-RDNFPUQESA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(butan-2-yl)-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(4-methoxyphenyl)-6-(sec-butyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164259692
• PubChem CID: 16400930

理论计算性质

• Acid pKa: 15.169936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.154341
• LogD (pH = 7.4): 3.154341
• Log P: 3.154341
• 摩尔折射率: 118.4693 cm^3
• 极化性: 47.011223 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds